3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile

C21H16FN7O2 — CID 137095186

IUPAC3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1
InChIInChI=1S/C21H16FN7O2/c22-15-4-1-11(9-23)5-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31/h1,4-8,10,14,26,28,30-31H,2-3H2/b13-6?,25-18+
InChIKeyVKOCWENIAOARSA-JEEMOFNISA-N
MW417.40 g/mol
LogP1.83
Rot. Bonds4

About 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile

3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile (PubChem CID 137095186) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile
PubChem CID137095186
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1
InChIInChI=1S/C21H16FN7O2/c22-15-4-1-11(9-23)5-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31/h1,4-8,10,14,26,28,30-31H,2-3H2/b13-6?,25-18+
InChIKeyVKOCWENIAOARSA-JEEMOFNISA-N
XLogP1.83
TPSA134.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile?
The IUPAC name of 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile (CID 137095186) is 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile is N#Cc1ccc(F)c(Nc2c/c(=N\C3CC3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)c1.
What is the InChIKey of 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile?
The InChIKey is VKOCWENIAOARSA-JEEMOFNISA-N. The full InChI is InChI=1S/C21H16FN7O2/c22-15-4-1-11(9-23)5-16(15)26-17-8-18(25-14-2-3-14)29-20(27-17)13(10-24-29)6-12-7-19(30)28-21(12)31/h1,4-8,10,14,26,28,30-31H,2-3H2/b13-6?,25-18+.
What are the key properties of 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile?
3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile has a molecular weight of 417.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-cyclopropylimino-3-[(2,5-dihydroxy-1H-pyrrol-3-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluorobenzonitrile is sourced from PubChem (CID 137095186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).